2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 355769
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(CN(Cc2oc(cc2)CO)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(o1)CO
• InChI: InChI=1S/C21H30N2O4/c1-16-11-17(3-6-21(16)26-2)12-23-9-8-22(13-18(23)7-10-24)14-19-4-5-20(15-25)27-19/h3-6,11,18,24-25H,7-10,12-15H2,1-2H3
• InChIKey: BYSQYTYFAFIUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-{[5-(hydroxymethyl)-2-furyl]methyl}-1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.723252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8462589
• LogD (pH = 7.4): 0.8965178
• Log P: 1.4845082
• 摩尔折射率: 106.68 cm^3
• 极化性: 41.196686 Å^3
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.33
• LOG S: -1.08
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 7